N-phenyl-2-(phenylformohydrazido)-2-sulfanylideneacetamide

• ChemBase ID: 37003
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c1cccc(c1)C(=O)NNC(=S)C(=O)Nc1ccccc1
• Canonical SMILES: S=C(C(=O)Nc1ccccc1)NNC(=O)c1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c19-13(11-7-3-1-4-8-11)17-18-15(21)14(20)16-12-9-5-2-6-10-12/h1-10H,(H,16,20)(H,17,19)(H,18,21)
• InChIKey: ATKQWLFSANHOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-(phenylformohydrazido)-2-sulfanylideneacetamide
• IUPAC Traditional name: N-phenyl-2-(phenylformohydrazido)-2-sulfanylideneacetamide
• Synonyms: 2-(2-Benzoylhydrazino)-N-phenyl-2-thioxoacetamide

Database IDs

• MDL Number: MFCD12028066
• PubChem SID: 161000310
• PubChem CID: 25220436

CALCULATED PROPERTIES

• Acid pKa: 7.5440583
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5146203
• LogD (pH = 7.4): 2.317302
• Log P: 2.5182023
• Molar Refractivity: 86.0654 cm^3
• Polarizability: 32.21854 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false